[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C29H33N3O7 — CID 58025135

IUPAC[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@H](O)[C@@H]2C4c5c(cc(C)c(OC)c5O)CC([C@H](C#N)N12)N4C)OCO3
InChIInChI=1S/C29H33N3O7/c1-7-16-20-21(27(39-14(4)33)13(3)28-29(20)38-11-37-28)24(34)23-22-19-15(8-12(2)26(36-6)25(19)35)9-17(31(22)5)18(10-30)32(16)23/h8,16-18,22-24,34-35H,7,9,11H2,1-6H3/t16-,17?,18-,22?,23-,24-/m0/s1
InChIKeyXGKLNKZXYBAOKA-WCANVRNSSA-N
MW535.60 g/mol
LogP3.34
Rot. Bonds3

About [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 58025135) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
PubChem CID58025135
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@H](O)[C@@H]2C4c5c(cc(C)c(OC)c5O)CC([C@H](C#N)N12)N4C)OCO3
InChIInChI=1S/C29H33N3O7/c1-7-16-20-21(27(39-14(4)33)13(3)28-29(20)38-11-37-28)24(34)23-22-19-15(8-12(2)26(36-6)25(19)35)9-17(31(22)5)18(10-30)32(16)23/h8,16-18,22-24,34-35H,7,9,11H2,1-6H3/t16-,17?,18-,22?,23-,24-/m0/s1
InChIKeyXGKLNKZXYBAOKA-WCANVRNSSA-N
XLogP3.34
TPSA124.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate with MolForge

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Related Compounds

[(1R,3R,13R,15R,16R)-15-cyano-3-(2,3-dioxobutylsulfanyl)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 59438090
[(1S,3R,13R,15R,16R)-15-cyano-13-(formyloxymethyl)-22-hydroxy-21-methoxy-6,20,24-trimethyl-3-(2-oxoethylsulfanyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173498266
[(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxopropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 59874644
[(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 58912832
[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 149416015
[(1R,13R,15R,16R)-13-[[[(2R)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173496324
[(1R,2S,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 59064429
[(1S,13R,15R)-15-cyano-13-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173488155
[(2R,3R,11S,12R,14R,26R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 70668518
[(1R,3R,12R,14R)-26-amino-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-27-oxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
CID 89037770
(2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 58907819
[(1S,2S,13R,15R,16S)-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 89038208

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The IUPAC name of [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 58025135) is [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.
What is the SMILES notation for [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The canonical SMILES for [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is CC[C@H]1c2c3c(c(C)c(OC(C)=O)c2[C@H](O)[C@@H]2C4c5c(cc(C)c(OC)c5O)CC([C@H](C#N)N12)N4C)OCO3.
What is the InChIKey of [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The InChIKey is XGKLNKZXYBAOKA-WCANVRNSSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-7-16-20-21(27(39-14(4)33)13(3)28-29(20)38-11-37-28)24(34)23-22-19-15(8-12(2)26(36-6)25(19)35)9-17(31(22)5)18(10-30)32(16)23/h8,16-18,22-24,34-35H,7,9,11H2,1-6H3/t16-,17?,18-,22?,23-,24-/m0/s1.
What are the key properties of [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
[(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 535.60 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,13S,15R)-15-cyano-13-ethyl-3,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 58025135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).